N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide

C8H12BrF2NO2 — CID 103516177

IUPACN-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide
SMILESCC(C)C(NC(=O)C(F)F)C(=O)CBr
InChIInChI=1S/C8H12BrF2NO2/c1-4(2)6(5(13)3-9)12-8(14)7(10)11/h4,6-7H,3H2,1-2H3,(H,12,14)
InChIKeyVXXCTHMYIKWUCW-UHFFFAOYSA-N
MW272.09 g/mol
LogP1.36
Rot. Bonds5

About N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide

N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide (PubChem CID 103516177) has the molecular formula C8H12BrF2NO2 and a molecular weight of 272.09 g/mol. Its IUPAC name is N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide
PubChem CID103516177
Molecular FormulaC8H12BrF2NO2
Molecular Weight272.09 g/mol
Exact Mass271.00
IUPAC NameN-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide
SMILESCC(C)C(NC(=O)C(F)F)C(=O)CBr
InChIInChI=1S/C8H12BrF2NO2/c1-4(2)6(5(13)3-9)12-8(14)7(10)11/h4,6-7H,3H2,1-2H3,(H,12,14)
InChIKeyVXXCTHMYIKWUCW-UHFFFAOYSA-N
XLogP1.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide?
The IUPAC name of N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide (CID 103516177) is N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide.
What is the SMILES notation for N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide?
The canonical SMILES for N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide is CC(C)C(NC(=O)C(F)F)C(=O)CBr.
What is the InChIKey of N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide?
The InChIKey is VXXCTHMYIKWUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF2NO2/c1-4(2)6(5(13)3-9)12-8(14)7(10)11/h4,6-7H,3H2,1-2H3,(H,12,14).
What are the key properties of N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide?
N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide has a molecular weight of 272.09 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide is sourced from PubChem (CID 103516177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).